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ThCd3Pt2

Alexandria ALEX

Alex-ID: agm005806785 · Space group: C2/m (#12)

Basic Information

Formula
ThCd3Pt2
Alex-ID
agm005806785
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.82
ų
Cell a
4.0219
Å
Cell b
8.4390
Å
Cell c
9.0929
Å
α angle
111.86
°
β angle
90.00
°
γ angle
103.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCd3Pt2
Th
2.00 · 16.7%
Cd
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.5139
eV/atom
Corrected total energy
-50.9050
eV
Raw total energy
-50.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0718
eV
DOS at Fermi level
5.8333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_940_spg12

Decomposition

ThPt2 Cd

Computed at

2023-08-07 10:22:32.994692

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806785).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005806785
data_agm005806785
_cell_length_a     4.02191
_cell_length_b     8.43898
_cell_length_c     9.09291
_cell_angle_alpha  111.86233
_cell_angle_beta   90.00000
_cell_angle_gamma  103.78584
_cell_volume       276.82263
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.88439 0.76878 0.96710 1.00000
  Th2 Th 0.11561 0.23122 0.03290 1.00000
  Cd1 Cd 0.29458 0.58915 0.61930 1.00000
  Cd2 Cd 0.94378 0.88757 0.59619 1.00000
  Cd3 Cd 0.62514 0.25027 0.69743 1.00000
  Cd4 Cd 0.37486 0.74973 0.30257 1.00000
  Cd5 Cd 0.05622 0.11243 0.40381 1.00000
  Cd6 Cd 0.70542 0.41085 0.38070 1.00000
  Pt1 Pt 0.48196 0.96393 0.83267 1.00000
  Pt2 Pt 0.51804 0.03607 0.16733 1.00000
  Pt3 Pt 0.75407 0.50814 0.11798 1.00000
  Pt4 Pt 0.24593 0.49186 0.88202 1.00000
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